N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 518919
• 分子式: C24H35N3O3S
• 平均质量: 445.618
• 单一同位素质量: 445.239913
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C(C)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H35N3O3S/c1-18(2)23-25-21(17-31-23)24(28)27(13-14-29-3)15-19-9-11-26(12-10-19)16-20-7-5-6-8-22(20)30-4/h5-8,17-19H,9-16H2,1-4H3
• InChIKey: MPBFSFQYBVZKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2-isopropyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8959954
• LogD (pH = 7.4): 2.6607482
• Log P: 3.6897013
• 摩尔折射率: 125.7967 cm^3
• 极化性: 48.412743 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.21
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7